[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid

C27H25ClFN7O4 — CID 118277259

IUPAC[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(NC(=O)O)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C27H25ClFN7O4/c1-14-4-3-5-21(18-10-15(8-9-30-18)25-20(33-26(14)38)12-32-35(25)2)36-13-31-19(11-22(36)37)23-17(34-27(39)40)7-6-16(28)24(23)29/h6-14,21,34H,3-5H2,1-2H3,(H,33,38)(H,39,40)/t14-,21+/m1/s1
InChIKeyFRPXOEZOKJLYAC-SZNDQCEHSA-N
MW565.99 g/mol
LogP4.94
Rot. Bonds3

About [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid

[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid (PubChem CID 118277259) has the molecular formula C27H25ClFN7O4 and a molecular weight of 565.99 g/mol. Its IUPAC name is [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid
PubChem CID118277259
Molecular FormulaC27H25ClFN7O4
Molecular Weight565.99 g/mol
Exact Mass565.16
IUPAC Name[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(NC(=O)O)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C27H25ClFN7O4/c1-14-4-3-5-21(18-10-15(8-9-30-18)25-20(33-26(14)38)12-32-35(25)2)36-13-31-19(11-22(36)37)23-17(34-27(39)40)7-6-16(28)24(23)29/h6-14,21,34H,3-5H2,1-2H3,(H,33,38)(H,39,40)/t14-,21+/m1/s1
InChIKeyFRPXOEZOKJLYAC-SZNDQCEHSA-N
XLogP4.94
TPSA144.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.99
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid?
The IUPAC name of [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid (CID 118277259) is [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid?
The canonical SMILES for [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid is C[C@@H]1CCC[C@H](n2cnc(-c3c(NC(=O)O)ccc(Cl)c3F)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid?
The InChIKey is FRPXOEZOKJLYAC-SZNDQCEHSA-N. The full InChI is InChI=1S/C27H25ClFN7O4/c1-14-4-3-5-21(18-10-15(8-9-30-18)25-20(33-26(14)38)12-32-35(25)2)36-13-31-19(11-22(36)37)23-17(34-27(39)40)7-6-16(28)24(23)29/h6-14,21,34H,3-5H2,1-2H3,(H,33,38)(H,39,40)/t14-,21+/m1/s1.
What are the key properties of [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid?
[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid has a molecular weight of 565.99 g/mol, XLogP of 4.94, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]-3-fluorophenyl]carbamic acid is sourced from PubChem (CID 118277259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).